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Int. J. Mol. Sci. 2006, 7(10), 456-468; doi:10.3390/i8200456

Internal Test Sets Studies in a Group of Antimalarials

1 Xarxa de Recerca de Malalties Tropicals, Facultat de Farmàcia, Universitat de València, Spain 2 Institut de Química Computacional, Facultat de Ciències, Universitat de Girona, Spain
* Author to whom correspondence should be addressed.
Received: 1 June 2006 / Accepted: 27 October 2006 / Published: 31 October 2006
(This article belongs to the Special Issue Virtual Combinatorial Synthesis and Drug Design)
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Topological indices have been applied to build QSAR models for a set of 20 an-timalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linearmodels leave-n-out and Internal Test Sets (ITS) approaches have been considered. The pro-posed procedure resulted in a robust and consensued prediction equation and here it isshown why it is superior to the employed standard cross-validation algorithms involvingmultilinear regression models.
Keywords: Internal test sets method; topological indices; linear models; QSAR; statistical validation. Internal test sets method; topological indices; linear models; QSAR; statistical validation.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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De Julián-Ortiz, J.V.; Besalú, E. Internal Test Sets Studies in a Group of Antimalarials. Int. J. Mol. Sci. 2006, 7, 456-468.

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